ethyl 2-[3-(4-methylpiperazin-1-yl)propanamido]-4-phenylthiophene-3-carboxylate

• ChemBase编号: 279082
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(c(scc1c1ccccc1)NC(=O)CCN1CCN(CC1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(scc1c1ccccc1)NC(=O)CCN1CCN(CC1)C
• InChI: InChI=1S/C21H27N3O3S/c1-3-27-21(26)19-17(16-7-5-4-6-8-16)15-28-20(19)22-18(25)9-10-24-13-11-23(2)12-14-24/h4-8,15H,3,9-14H2,1-2H3,(H,22,25)
• InChIKey: FSEMDLVNGCNLCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(4-methylpiperazin-1-yl)propanamido]-4-phenylthiophene-3-carboxylate
• IUPAC传统名: ethyl 2-[3-(4-methylpiperazin-1-yl)propanamido]-4-phenylthiophene-3-carboxylate
• 别名: ethyl 2-[3-(4-methylpiperazin-1-yl)propanamido]-4-phenylthiophene-3-carboxylate

登记号

• MDL号: MFCD02943515
• PubChem SID: 164334992
• PubChem CID: 4142483

理论计算性质

• Acid pKa: 10.146912
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0359123
• LogD (pH = 7.4): 2.8045297
• Log P: 3.6759121
• 摩尔折射率: 113.2753 cm^3
• 极化性: 44.467316 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.147

产品相关信息

• 纯度: 95%